Dear Paolo & Christoph, Thank you very much for your reply to my question under the title "problems in graphene simulation" on date 28/09/19.
I need more clarification to incorporate in my manuscript. My question and doubt were exactly. 1- why the gap provided by the calculations of the density of states is not matching with the gap calculated by the calculation of band-gap. 2- Why I am not getting the contribution of 2 S of carbon orbitals when I extract the PDOS. I am getting the file showing the contribution of 1S and 2P of carbon and 1 S contribution of hydrogen atoms only. waiting for your response eagerly. with regards Haider Abbas On Sat, Sep 28, 2019 at 3:31 PM <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: problems in graphene simulation (Christoph Wolf) > 2. Re: problems in graphene simulation (Paolo Giannozzi) > 3. Re: What Is Estimated SCF Accuracy (Ben Comer) > 4. What might be the best way to calculate equation of state of > crystal unitcell in current QE? (Yeon, Jejoon) > 5. Re: What might be the best way to calculate equation of state > of crystal unitcell in current QE? (Will DeBenedetti) > 6. Parallelism PH.x calculation with fildvscf option (Fabio Costa) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 27 Sep 2019 20:10:29 +0900 > From: Christoph Wolf <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: Re: [QE-users] problems in graphene simulation > Message-ID: > < > camc_g_63eofnxqdsudapedfatpqo_nndjv000eomvcwiwaq...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Getting the correct band gap from DFT is usually a coincidence due to the > approximations made in exchange and correlation potential. > > You can try GW calculations on top of the DFT ground state, in QE you can > use YAMBO. In addition to the above you also have to consider if your > experimental value is a single particle excitation or a two particle > (electron hole excitation). In the latter case you might need to solve the > BSE. > > Hth > Chris > > On Fri, Sep 27, 2019, 7:01 PM <[email protected]> > wrote: > > > Send users mailing list submissions to > > [email protected] > > > > To subscribe or unsubscribe via the World Wide Web, visit > > https://lists.quantum-espresso.org/mailman/listinfo/users > > or, via email, send a message with subject or body 'help' to > > [email protected] > > > > You can reach the person managing the list at > > [email protected] > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of users digest..." > > > > > > Today's Topics: > > > > 1. What Is Estimated SCF Accuracy (Ben Comer) > > 2. Re: What Is Estimated SCF Accuracy (Paolo Giannozzi) > > 3. Re: What Is Estimated SCF Accuracy (Ben Comer) > > 4. VC-relax in polar materials (Eric Glen Suter) > > 5. Convergence of Ecutwfc and Ecutrho for Doublet Occupation > > Scheme (Brendan Smith) > > 6. Re: What Is Estimated SCF Accuracy (Ben Comer) > > 7. Re: What Is Estimated SCF Accuracy (Paolo Giannozzi) > > 8. problems in graphene simulation (Haider Abbas) > > > > > > ---------------------------------------------------------------------- > > > > Message: 1 > > Date: Thu, 26 Sep 2019 14:51:42 +0000 > > From: Ben Comer <[email protected]> > > To: "[email protected]" > > <[email protected]> > > Subject: [QE-users] What Is Estimated SCF Accuracy > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Hello, > > > > I'm trying to understand what exactly estimated SCF accuracy is. Does > > anyone know where I can find a formal definition of what it is and how > > it is being calculated? The structure of the output file implies that it > > is related to the Harris-Foulkes and the total energy, but it is clearly > > not the trivial difference between these two quantities. > > > > Thanks in advance, > > Ben Comer > > Georgia Tech > > > > > > ------------------------------ > > > > Message: 2 > > Date: Thu, 26 Sep 2019 16:57:46 +0200 > > From: Paolo Giannozzi <[email protected]> > > To: Quantum ESPRESSO users Forum <[email protected]> > > Subject: Re: [QE-users] What Is Estimated SCF Accuracy > > Message-ID: > > <CAPMgbCurAsE9CU_XF7h5jE38p= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 > > (2009) > > > > Paolo > > > > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]> wrote: > > > > > Hello, > > > > > > I'm trying to understand what exactly estimated SCF accuracy is. Does > > > anyone know where I can find a formal definition of what it is and how > > > it is being calculated? The structure of the output file implies that > it > > > is related to the Harris-Foulkes and the total energy, but it is > clearly > > > not the trivial difference between these two quantities. > > > > > > Thanks in advance, > > > Ben Comer > > > Georgia Tech > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso > > ) > > > users mailing list [email protected] > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/981cb548/attachment-0001.html > > > > > > > ------------------------------ > > > > Message: 3 > > Date: Thu, 26 Sep 2019 15:22:44 +0000 > > From: Ben Comer <[email protected]> > > To: "[email protected]" > > <[email protected]> > > Subject: Re: [QE-users] What Is Estimated SCF Accuracy > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Thanks this answered my question, the responses are much appreciated! > > > > On 9/26/19 10:58 AM, Stefano de Gironcoli wrote: > > > In the simplest case it is the electrostatic self energy of the > > > difference between rho_in and rho_out and as such it is an estimate of > > > the energy error. in more complex cases (magnetic systems, lda+u, ...) > > > it is modified in the same spirit. > > > > > > stefano > > > > > > On 26/09/19 16:51, Ben Comer wrote: > > >> Hello, > > >> > > >> I'm trying to understand what exactly estimated SCF accuracy is. Does > > >> anyone know where I can find a formal definition of what it is and how > > >> it is being calculated? The structure of the output file implies that > it > > >> is related to the Harris-Foulkes and the total energy, but it is > clearly > > >> not the trivial difference between these two quantities. > > >> > > >> Thanks in advance, > > >> Ben Comer > > >> Georgia Tech > > >> > > >> _______________________________________________ > > >> Quantum ESPRESSO is supported by MaX > > >> (www.max-centre.eu/quantum-espresso) > > >> users mailing list [email protected] > > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > ------------------------------ > > > > Message: 4 > > Date: Thu, 26 Sep 2019 16:02:08 +0000 > > From: Eric Glen Suter <[email protected]> > > To: "[email protected]" > > <[email protected]> > > Subject: [QE-users] VC-relax in polar materials > > Message-ID: > > < > > > sn4pr0201mb34227cbf8d88b6f581a9c4dbd3...@sn4pr0201mb3422.namprd02.prod.outlook.com > > > > > > > Content-Type: text/plain; charset="iso-8859-1" > > > > Hello all, > > > > I'm attempting to apply DFT calculations to a ferroelectric phase of a > > material. Are there special considerations to pay attention to when doing > > structural calculations on system like this? For instance, do we expect > > that a standard vc-relax will find a ferroelectric state of the material? > > > > I've seen some discussion on the use of the Berry phase options to > > calculate the polarization of the material, but is that necessary to > > include in order to get a satisfactory structure? > > > > Thanks in advance for any insights you can offer. > > > > Best regards, > > > > Eric Suter > > > > ---------------------------- > > > > PhD Candidate, Dept. of Physics and Astronomy > > > > Center for Simulational Physics > > > > University of Georgia > > > > ---------------------------- > > > > email: [email protected] > > > > phone: 912-856-3071 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/91682b89/attachment-0001.html > > > > > > > ------------------------------ > > > > Message: 5 > > Date: Thu, 26 Sep 2019 13:33:34 -0400 > > From: Brendan Smith <[email protected]> > > To: [email protected] > > Subject: [QE-users] Convergence of Ecutwfc and Ecutrho for Doublet > > Occupation Scheme > > Message-ID: > > <CAOnTLZTsqhvhNncFqxxHg0_YT= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Hi QE Experts, > > > > I have a system whose ground state is a doublet ( 1 spin up electron, in > > this case ). I am using ultrasoft PPs. The system is a 3x3x3 super cell > of > > diamond with a single NV center. > > > > My strategy for converging Ecutwfc and Ecutrho follows the prescription > > laid out by Stephano in previous exchanges on the forum. It involves two > > steps: > > > > 1) Using the default Ecutrho = 4*Ecutwfc, I converge the total force of > my > > cell w.r.t Ecutwfc. > > > > 2) Then, using the converged value of Ecutho, I scale back Ecutwfc to see > > how low I can get it without coming out of my tolerance window, which is > > 1mRy in the total force computed using the converged parameters. > > > > When I make my unit cell charged (therefore a triplet ground state [2 > spin > > up electrons] ) - I get a great convergence. > > > > However, when doing step1 using my charge neutral (doublet) ground > state, I > > obtain the following for step 1 in the convergence procedure: > > > > 20.0000 0.238517 > > 30.0000 0.273459 > > 40.0000 0.272399 > > 50.0000 0.270205 > > 60.0000 0.269809 > > 70.0000 0.269807 > > 80.0000 0.274589 > > 90.0000 0.274698 > > 100.0000 0.270163 > > 110.0000 0.270168 > > 120.0000 0.270176 > > 130.0000 0.270245 > > 140.0000 0.274755 > > 150.0000 0.270246 > > > > The left column is Ecut (Ry), the right column is Total Force (Ry/Bohr). > > One can notice "spikes", for example, at Ecut = 140, and E cut = 80-90 > Ry. > > > > Can such a thing happen for a particular difficult occupation scheme? I > > suspect that I am oscillating between two solutions, and that using Ecut > 50 > > (therefore Ecutrho = 200 Ry) works here. Then, using Ecutrho = 200, I can > > most likely get the Ecutwfc back to ~ 35 or so. > > > > Thank you for your time, > > Best, > > Brendan A. Smith > > > > 4th year graduate student studying computational chemistry at the State > > University of New York at Buffalo > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/14cd768e/attachment-0001.html > > > > > > > ------------------------------ > > > > Message: 6 > > Date: Thu, 26 Sep 2019 19:43:57 +0000 > > From: Ben Comer <[email protected]> > > To: "[email protected]" > > <[email protected]> > > Subject: Re: [QE-users] What Is Estimated SCF Accuracy > > Message-ID: <[email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Just a quick follow up, the text seems to imply that A7 is used rather > > than A6. do you know where this is defined in the source code? > > > > On 9/26/19 10:57 AM, Paolo Giannozzi wrote: > > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 > > (2009) > > > > Paolo > > > > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]<mailto: > > [email protected]>> wrote: > > Hello, > > > > I'm trying to understand what exactly estimated SCF accuracy is. Does > > anyone know where I can find a formal definition of what it is and how > > it is being calculated? The structure of the output file implies that it > > is related to the Harris-Foulkes and the total energy, but it is clearly > > not the trivial difference between these two quantities. > > > > Thanks in advance, > > Ben Comer > > Georgia Tech > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > < > > http://www.max-centre.eu/quantum-espresso>) > > users mailing list [email protected]<mailto: > > [email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > < > > http://www.max-centre.eu/quantum-espresso>) > > users mailing list [email protected]<mailto: > > [email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/00591978/attachment-0001.html > > > > > > > ------------------------------ > > > > Message: 7 > > Date: Thu, 26 Sep 2019 21:57:25 +0200 > > From: Paolo Giannozzi <[email protected]> > > To: Quantum ESPRESSO users Forum <[email protected]> > > Subject: Re: [QE-users] What Is Estimated SCF Accuracy > > Message-ID: > > <CAPMgbCssnkbb= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <[email protected]> wrote: > > > > > Just a quick follow up, the text seems to imply that A7 is used rather > > > than A6. do you know where this is defined in the source code? > > > > > Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in > PW/src/scf_mix.f90 > > > > Paolo > > > > > On 9/26/19 10:57 AM, Paolo Giannozzi wrote: > > > > > > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 > > > (2009) > > > > > > Paolo > > > > > > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]> wrote: > > > > > >> Hello, > > >> > > >> I'm trying to understand what exactly estimated SCF accuracy is. Does > > >> anyone know where I can find a formal definition of what it is and how > > >> it is being calculated? The structure of the output file implies that > it > > >> is related to the Harris-Foulkes and the total energy, but it is > clearly > > >> not the trivial difference between these two quantities. > > >> > > >> Thanks in advance, > > >> Ben Comer > > >> Georgia Tech > > >> > > >> _______________________________________________ > > >> Quantum ESPRESSO is supported by MaX ( > > www.max-centre.eu/quantum-espresso) > > >> users mailing list [email protected] > > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > >> > > > > > > > > > -- > > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso > > ) > > > users mailing list [email protected]:// > > lists.quantum-espresso.org/mailman/listinfo/users > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX ( > www.max-centre.eu/quantum-espresso > > ) > > > users mailing list [email protected] > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190926/a05be498/attachment-0001.html > > > > > > > ------------------------------ > > > > Message: 8 > > Date: Fri, 27 Sep 2019 13:32:39 +0530 > > From: Haider Abbas <[email protected]> > > To: [email protected] > > Subject: [QE-users] problems in graphene simulation > > Message-ID: > > <CAO+nntgthf6D0wOp2fPjg=wpfrndxK9= > > [email protected]> > > Content-Type: text/plain; charset="utf-8" > > > > Dear all, > > > > I am trying to simulate a modified structure of graphene. I have > > successfully obtained the desired results for band-structure and the > > bandgap match closely with the experimental value (2.7 eV). But I have > some > > problems. > > > > 1- when I calculate the density of states with the combination of > different > > k point, results are approximately the same, attached is the file. > > But the main problem is that the gap does not match with the bandgap, > > The density of states plot gives a gap of approx. 2 eV. > > > > 2- When I extract the PDOS, I have the contribution of 1S and 2P of > carbon > > atoms and 1 S contribution of hydrogen atoms only. > > 2 S contribution of carbon is missing. > > > > with regards > > > > Haider Abbas > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/d5d6b9c5/attachment-0001.html > > > > > -------------- next part -------------- > > A non-text attachment was scrubbed... > > Name: density.pbe.pdos.pdos_tot > > Type: application/octet-stream > > Size: 3958 bytes > > Desc: not available > > URL: < > > > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/d5d6b9c5/attachment-0001.obj > > > > > > > ------------------------------ > > > > Subject: Digest Footer > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > ------------------------------ > > > > End of users Digest, Vol 146, Issue 19 > > ************************************** > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/a719ba18/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Fri, 27 Sep 2019 13:23:25 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] problems in graphene simulation > Message-ID: > <CAPMgbCvLegoXdQCFBcV_mrDy73P0Eq= > [email protected]> > Content-Type: text/plain; charset="utf-8" > > On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas <[email protected]> > wrote: > > 2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon > > atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of > > carbon is missing. > > > > The PDOS is obtained by projecting over atomic valence > (pseudo-)wavefunctions that are stored in the pseudopotential file. Unless > your C PP is very strange, the PP file contains 2S and 2P states, not core > 1S states. > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/a2999b84/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Fri, 27 Sep 2019 19:04:22 +0000 > From: Ben Comer <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: Re: [QE-users] What Is Estimated SCF Accuracy > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > I figured the code had to be correct, and are equations A.6 and A.7 > equivalent? It's not trivially obvious that they would be equal as one is > an integral in real space whereas the other is an integral in reciprocal > space. If they are the same it looks like A.7 might be missing the volume > factor and a factor of 1/2. > > On 9/27/19 2:28 AM, Paolo Giannozzi wrote: > The code is correct. Eq.A7 likely assumes that rho(G)=\int rho(r) > exp(-iGr)dr, instead of the more usual definition rho(G)=(1/Omega) \int > rho(r) exp(-iGr)dr > > Paolo > > On Thu, Sep 26, 2019 at 11:53 PM Ben Comer <[email protected]<mailto: > [email protected]>> wrote: > > Dr. Giannozzi, > > Per the conversation, I read through the rho_ddot function. In line 490 of > scf_mod.f90 it appears that the volume, omega, is being multiplied rather > than divided as it is in equation A.7 I'm concerned that one of the > versions of these equations may be incorrect. please let me know if I am > under a misapprehension. > > https://github.com/QEF/q-e/blob/master/PW/src/scf_mod.f90#L490 > > On 9/26/19 3:57 PM, Paolo Giannozzi wrote: > On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <[email protected]<mailto: > [email protected]>> wrote: > > Just a quick follow up, the text seems to imply that A7 is used rather > than A6. do you know where this is defined in the source code? > > Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in PW/src/scf_mix.f90 > > Paolo > On 9/26/19 10:57 AM, Paolo Giannozzi wrote: > If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502 > (2009) > > Paolo > > On Thu, Sep 26, 2019 at 4:52 PM Ben Comer <[email protected]<mailto: > [email protected]>> wrote: > Hello, > > I'm trying to understand what exactly estimated SCF accuracy is. Does > anyone know where I can find a formal definition of what it is and how > it is being calculated? The structure of the output file implies that it > is related to the Harris-Foulkes and the total energy, but it is clearly > not the trivial difference between these two quantities. > > Thanks in advance, > Ben Comer > Georgia Tech > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< > http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected]<mailto: > [email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< > http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected]<mailto: > [email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< > http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected]<mailto: > [email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso< > http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected]<mailto: > [email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/ca7c98e5/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Fri, 27 Sep 2019 19:13:03 +0000 > From: "Yeon, Jejoon" <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: [QE-users] What might be the best way to calculate equation > of state of crystal unitcell in current QE? > Message-ID: > < > bn7pr10mb2531126bc6b9ca1ca2cb200acf...@bn7pr10mb2531.namprd10.prod.outlook.com > > > > Content-Type: text/plain; charset="iso-8859-1" > > Hello > > So far, when I calculate equation of state, I used series of relax > calculations. > 1) Download crystal structure. > 2) Run relax > 3) Run vc-relax based on result of 2) > 4) Get crystal coordinate (= fractional coordinate) of 3) > 5) Based on optimized cell info from 3), calculate cell parameters (or > cell dimensions) for each volumetric expansion / compression. (ex: from 80% > to 120% of volume for every 5%) > 6) Run series of relax calculation using 4) and 5). Use the same crystal > coordinate, just changing cell parameters (or cell dimensions). > > Is there any other way to calculate equation of state of crystal unit cell > in QE? > > Or, is there any automated way / option for the equation of state > calculations in standalone QE or with QE + third party free softwares? > > Thank you > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/d9324a8d/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Fri, 27 Sep 2019 15:54:25 -0400 > From: Will DeBenedetti <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] What might be the best way to calculate > equation of state of crystal unitcell in current QE? > Message-ID: > < > cang7sui2camvoqssd6ggkdckjpqqpauoajppok0vezto-ej...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi Jejoon, > > One way to automate your convergence energies is to use the Atomic > Simulation Environment (ASE) found here: https://wiki.fysik.dtu.dk/ase/ > > Hope this helps, > > Will DeBenedetti > Cornell University > > On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon <[email protected]> wrote: > > > Hello > > > > So far, when I calculate equation of state, I used series of relax > > calculations. > > 1) Download crystal structure. > > 2) Run relax > > 3) Run vc-relax based on result of 2) > > 4) Get crystal coordinate (= fractional coordinate) of 3) > > 5) Based on optimized cell info from 3), calculate cell parameters (or > > cell dimensions) for each volumetric expansion / compression. (ex: from > 80% > > to 120% of volume for every 5%) > > 6) Run series of relax calculation using 4) and 5). Use the same crystal > > coordinate, just changing cell parameters (or cell dimensions). > > > > Is there any other way to calculate equation of state of crystal unit > cell > > in QE? > > > > Or, is there any automated way / option for the equation of state > > calculations in standalone QE or with QE + third party free softwares? > > > > Thank you > > > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/fda069e1/attachment-0001.html > > > > ------------------------------ > > Message: 6 > Date: Fri, 27 Sep 2019 22:12:42 +0000 > From: Fabio Costa <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] Parallelism PH.x calculation with fildvscf option > Message-ID: > < > ro1pr80mb034566e86ca25c5984a2ef93f2...@ro1pr80mb0345.lamprd80.prod.outlook.com > > > > Content-Type: text/plain; charset="iso-8859-1" > > Dear all > > I'm aiming to study EP coupling in some materials using the EPW program. > To do so, I have to run a phonons calculation with QE, in which the > potential variations have to be written to a file, which can be done via > the fildvscf parameter in the phonons calculation. > > Aiming to sped up my calculations, I referred to the parallelism > instructions presented in the PH.x user guide, and followed them exactly. > Without the instruction to save these dvscf files, the calculations really > speeds up. The thing is that I need these dvscf files for the EPW run, and > when I turn the fildvscf option on, the phonon calculation stops with the > message "saving dvscf to file images not implemented". > > Is there any other parallelization scheme that would speed my > calculations, and that can work while writing these dvscf files? > > Thank you all for any assistance > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20190927/eddff60a/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 146, Issue 20 > ************************************** >
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